Crystallography Open Database

Information card for entry 4089184

Preview

Coordinates	4089184.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H46 F6 N3 P3 Ru
Calculated formula	C39 H46 F6 N3 P3 Ru
SMILES	[Ru]12345([P]6(CN(C[P]1(CN(C6)Cc1ccccc1)c1ccccc1)Cc1ccccc1)c1ccccc1)([NH]1CCCC1)[cH]1[cH]2[cH]3[cH]4[cH]51.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Catalytic Acceptorless Dehydrogenation of Amines with Ru(PR2NR′2) and Ru(dppp) Complexes
Authors of publication	Stubbs, James M.; Hazlehurst, Richard J.; Boyle, Paul D.; Blacquiere, Johanna M.
Journal of publication	Organometallics
Year of publication	2017
Journal volume	36
Journal issue	9
Pages of publication	1692
a	10.564 ± 0.003 Å
b	23.741 ± 0.009 Å
c	15.12 ± 0.006 Å
α	90°
β	90.179 ± 0.013°
γ	90°
Cell volume	3792 ± 2 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1224
Residual factor for significantly intense reflections	0.068
Weighted residual factors for significantly intense reflections	0.1481
Weighted residual factors for all reflections included in the refinement	0.1737
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
238024 (current)	2019-11-24	cif/ Adding structures of 4089184 via cif-deposit CGI script.	4089184.cif